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BioLiP

PDB CCD ID: 54Y
Number of entries in BioLiP: 2
Chemical formula: C6 H8 Cl N3 O
InChI: InChI=1S/C6H8ClN3O/c1-8-6(11)4-3-9-10(2)5(4)7/h3H,1-2H3,(H,8,11)
InChIKey: GWOXCPZAAJXFDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1n(C)c(c(C(=O)NC)c1)Cl
OpenEye OEToolkits 1.9.2CNC(=O)c1cnn(c1Cl)C
CACTVS 3.385CNC(=O)c1cnn(C)c1Cl
Name:5-chloro-N,1-dimethyl-1H-pyrazole-4-carboxamide
ZINC: ZINC000013466607
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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